4V3Y

Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- chlorophenyl)propan-1-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-11
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	51.850, 111.050, 164.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.485 - 1.962
R-factor	0.1943
Rwork	0.191
R-free	0.24850
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	1.109
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.090	1.500
Number of reflections	68658
<I/σ(I)>	12.3	0.6
Completeness [%]	99.6	97.8
Redundancy	4	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		20-24% PEG3350, 0.1M MES, 10% ETHYLENE GLYCOL, 140-200 MM AMMONIUM ACETATE, 5 MM GSH, 35UM SDS, pH 5.8